2-[(6-methyl-2-pyridinyl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C25H35F6N3O5 — CID 118746600

About 2-[(6-methyl-2-pyridinyl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

2-[(6-methyl-2-pyridinyl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746600) has the molecular formula C25H35F6N3O5 and a molecular weight of 571.56 g/mol. Its IUPAC name is 2-[(6-methyl-2-pyridinyl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(6-methyl-2-pyridinyl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746600
• Molecular Formula: C25H35F6N3O5
• Molecular Weight: 571.56 g/mol
• Exact Mass: 571.25
• IUPAC Name: 2-[(6-methyl-2-pyridinyl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cccc(CN2CCCC3(CCN(CC4CCCO4)CC3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H33N3O.2C2HF3O2/c1-18-5-2-6-19(22-18)15-24-11-4-8-21(17-24)9-12-23(13-10-21)16-20-7-3-14-25-20;2*3-2(4,5)1(6)7/h2,5-6,20H,3-4,7-17H2,1H3;2*(H,6,7)
• InChIKey: KCOBXSCMYCVTHN-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.56
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-2-pyridinyl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(6-methyl-2-pyridinyl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 118746600) is 2-[(6-methyl-2-pyridinyl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(6-methyl-2-pyridinyl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(6-methyl-2-pyridinyl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is Cc1cccc(CN2CCCC3(CCN(CC4CCCO4)CC3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(6-methyl-2-pyridinyl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KCOBXSCMYCVTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O.2C2HF3O2/c1-18-5-2-6-19(22-18)15-24-11-4-8-21(17-24)9-12-23(13-10-21)16-20-7-3-14-25-20;2*3-2(4,5)1(6)7/h2,5-6,20H,3-4,7-17H2,1H3;2*(H,6,7).

What are the key properties of 2-[(6-methyl-2-pyridinyl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?

2-[(6-methyl-2-pyridinyl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 571.56 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-methyl-2-pyridinyl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).